8-[(2S)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxy-8-hydroxyoctanoic acid;8-[1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxy-8-oxooctanoic acid;8-[(2R)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxy-8-oxooctanoic acid

C84H119N3O18 — CID 158658330

IUPAC8-[(2S)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxy-8-hydroxyoctanoic acid;8-[1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxy-8-oxooctanoic acid;8-[(2R)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxy-8-oxooctanoic acid
SMILESCOc1ccc(CCc2ccccc2OCC(CN(C)C)OC(=O)CCCCCCC(=O)O)cc1.COc1ccc(CCc2ccccc2OC[C@@H](CN(C)C)OC(=O)CCCCCCC(=O)O)cc1.COc1ccc(CCc2ccccc2OC[C@H](CN(C)C)OC(O)CCCCCCC(=O)O)cc1
InChIInChI=1S/C28H41NO6.2C28H39NO6/c3*1-29(2)20-25(35-28(32)13-7-5-4-6-12-27(30)31)21-34-26-11-9-8-10-23(26)17-14-22-15-18-24(33-3)19-16-22/h8-11,15-16,18-19,25,28,32H,4-7,12-14,17,20-21H2,1-3H3,(H,30,31);2*8-11,15-16,18-19,25H,4-7,12-14,17,20-21H2,1-3H3,(H,30,31)/t25-,28?;25-;/m01./s1
InChIKeyICKYEQOLQQCEMT-UUCIKKFFSA-N
MW1458.88 g/mol
LogP14.07
Rot. Bonds52

About 8-[(2S)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxy-8-hydroxyoctanoic acid;8-[1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxy-8-oxooctanoic acid;8-[(2R)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxy-8-oxooctanoic acid

8-[(2S)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxy-8-hydroxyoctanoic acid;8-[1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxy-8-oxooctanoic acid;8-[(2R)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxy-8-oxooctanoic acid (PubChem CID 158658330) has the molecular formula C84H119N3O18 and a molecular weight of 1458.88 g/mol. Its IUPAC name is 8-[(2S)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxy-8-hydroxyoctanoic acid;8-[1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxy-8-oxooctanoic acid;8-[(2R)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxy-8-oxooctanoic acid.

Molecular Properties

Compound Name8-[(2S)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxy-8-hydroxyoctanoic acid;8-[1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxy-8-oxooctanoic acid;8-[(2R)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxy-8-oxooctanoic acid
PubChem CID158658330
Molecular FormulaC84H119N3O18
Molecular Weight1458.88 g/mol
Exact Mass1457.85
IUPAC Name8-[(2S)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxy-8-hydroxyoctanoic acid;8-[1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxy-8-oxooctanoic acid;8-[(2R)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxy-8-oxooctanoic acid
SMILESCOc1ccc(CCc2ccccc2OCC(CN(C)C)OC(=O)CCCCCCC(=O)O)cc1.COc1ccc(CCc2ccccc2OC[C@@H](CN(C)C)OC(=O)CCCCCCC(=O)O)cc1.COc1ccc(CCc2ccccc2OC[C@H](CN(C)C)OC(O)CCCCCCC(=O)O)cc1
InChIInChI=1S/C28H41NO6.2C28H39NO6/c3*1-29(2)20-25(35-28(32)13-7-5-4-6-12-27(30)31)21-34-26-11-9-8-10-23(26)17-14-22-15-18-24(33-3)19-16-22/h8-11,15-16,18-19,25,28,32H,4-7,12-14,17,20-21H2,1-3H3,(H,30,31);2*8-11,15-16,18-19,25H,4-7,12-14,17,20-21H2,1-3H3,(H,30,31)/t25-,28?;25-;/m01./s1
InChIKeyICKYEQOLQQCEMT-UUCIKKFFSA-N
XLogP14.07
TPSA259.06 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds52
Heavy Atoms105
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001458.88
LogP ≤ 514.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 8-[(2S)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxy-8-hydroxyoctanoic acid;8-[1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxy-8-oxooctanoic acid;8-[(2R)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxy-8-oxooctanoic acid with MolForge

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Related Compounds

7-[(2S)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxy-7-oxoheptanoic acid
CID 138717267
6-[(2S)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxy-6-oxohexanoic acid
CID 138717265
6-[1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxy-6-oxohexanoic acid;6-[(2R)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxy-6-oxohexanoic acid;6-[(2S)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxy-6-oxohexanoic acid
CID 161271642
[1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl] hexanoate
CID 138717362
[1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl] pentanoate
CID 138717473
4-[1-(dimethylamino)-3-[2-[4-(4-methoxyphenyl)butyl]phenoxy]propan-2-yl]oxy-4-oxobutanoic acid
CID 157430635
1-[1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxyhexan-1-ol
CID 146438482
[(2S)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl] propanoate
CID 138717305
2-[(2R)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxy-2-oxoacetic acid
CID 160583452
[(2R)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl] (4S)-4-amino-4-methylsulfanylbutanoate;[(2S)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl] (4S)-4-amino-4-methylsulfanylbutanoate;2-[1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxycarbonylbenzoic acid;2-[(2R)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxycarbonylbenzoic acid
CID 161329068
4-[1-(dimethylamino)-3-[2-[2-[4-(dimethylamino)phenyl]ethyl]phenoxy]propan-2-yl]oxy-4-oxobutanoic acid;dihydrochloride
CID 3070709
(E)-4-[(2R)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxy-4-oxobut-2-enoic acid
CID 138717294

Frequently Asked Questions

What is the IUPAC name of 8-[(2S)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxy-8-hydroxyoctanoic acid;8-[1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxy-8-oxooctanoic acid;8-[(2R)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxy-8-oxooctanoic acid?
The IUPAC name of 8-[(2S)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxy-8-hydroxyoctanoic acid;8-[1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxy-8-oxooctanoic acid;8-[(2R)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxy-8-oxooctanoic acid (CID 158658330) is 8-[(2S)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxy-8-hydroxyoctanoic acid;8-[1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxy-8-oxooctanoic acid;8-[(2R)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxy-8-oxooctanoic acid.
What is the SMILES notation for 8-[(2S)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxy-8-hydroxyoctanoic acid;8-[1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxy-8-oxooctanoic acid;8-[(2R)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxy-8-oxooctanoic acid?
The canonical SMILES for 8-[(2S)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxy-8-hydroxyoctanoic acid;8-[1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxy-8-oxooctanoic acid;8-[(2R)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxy-8-oxooctanoic acid is COc1ccc(CCc2ccccc2OCC(CN(C)C)OC(=O)CCCCCCC(=O)O)cc1.COc1ccc(CCc2ccccc2OC[C@@H](CN(C)C)OC(=O)CCCCCCC(=O)O)cc1.COc1ccc(CCc2ccccc2OC[C@H](CN(C)C)OC(O)CCCCCCC(=O)O)cc1.
What is the InChIKey of 8-[(2S)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxy-8-hydroxyoctanoic acid;8-[1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxy-8-oxooctanoic acid;8-[(2R)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxy-8-oxooctanoic acid?
The InChIKey is ICKYEQOLQQCEMT-UUCIKKFFSA-N. The full InChI is InChI=1S/C28H41NO6.2C28H39NO6/c3*1-29(2)20-25(35-28(32)13-7-5-4-6-12-27(30)31)21-34-26-11-9-8-10-23(26)17-14-22-15-18-24(33-3)19-16-22/h8-11,15-16,18-19,25,28,32H,4-7,12-14,17,20-21H2,1-3H3,(H,30,31);2*8-11,15-16,18-19,25H,4-7,12-14,17,20-21H2,1-3H3,(H,30,31)/t25-,28?;25-;/m01./s1.
What are the key properties of 8-[(2S)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxy-8-hydroxyoctanoic acid;8-[1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxy-8-oxooctanoic acid;8-[(2R)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxy-8-oxooctanoic acid?
8-[(2S)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxy-8-hydroxyoctanoic acid;8-[1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxy-8-oxooctanoic acid;8-[(2R)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxy-8-oxooctanoic acid has a molecular weight of 1458.88 g/mol, XLogP of 14.07, 52 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2S)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxy-8-hydroxyoctanoic acid;8-[1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxy-8-oxooctanoic acid;8-[(2R)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxy-8-oxooctanoic acid is sourced from PubChem (CID 158658330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).